2-[({1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)carbonyl]benzoic acid

• ChemBase编号: 119665
• 分子式: C18H22O4
• 平均质量: 302.36488
• 单一同位素质量: 302.15180918
• SMILES: C12(C(OC(=O)c3c(C(=O)O)cccc3)CC(C(C1)(C)C)C2)C
• Canonical SMILES: O=C(c1ccccc1C(=O)O)OC1CC2CC1(C)CC2(C)C
• InChI: InChI=1S/C18H22O4/c1-17(2)10-18(3)9-11(17)8-14(18)22-16(21)13-7-5-4-6-12(13)15(19)20/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)
• InChIKey: ZSKLSZZSGZABIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)carbonyl]benzoic acid
• IUPAC传统名: 2-[({1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)carbonyl]benzoic acid
• 别名: 2-((((1S,2R,4S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)carbonyl)benzoic acid

登记号

• PubChem SID: 162107720
• PubChem CID: 4835916

理论计算性质

• Acid pKa: 3.083708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7566261
• LogD (pH = 7.4): 0.6785704
• Log P: 4.1423407
• 摩尔折射率: 82.3925 cm^3
• 极化性: 32.200214 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds